7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride

C29H30ClNO4 — CID 13370643

IUPAC7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride
SMILESCl.O=c1c(-c2ccccc2)c(-c2ccccc2)oc2cc(OCC(O)CNC3CCCC3)ccc12
InChIInChI=1S/C29H29NO4.ClH/c31-23(18-30-22-13-7-8-14-22)19-33-24-15-16-25-26(17-24)34-29(21-11-5-2-6-12-21)27(28(25)32)20-9-3-1-4-10-20;/h1-6,9-12,15-17,22-23,30-31H,7-8,13-14,18-19H2;1H
InChIKeyMWVMPYQZCVCBIL-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.82
Rot. Bonds8

About 7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride

7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride (PubChem CID 13370643) has the molecular formula C29H30ClNO4 and a molecular weight of 492.02 g/mol. Its IUPAC name is 7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride.

Molecular Properties

Compound Name7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride
PubChem CID13370643
Molecular FormulaC29H30ClNO4
Molecular Weight492.02 g/mol
Exact Mass491.19
IUPAC Name7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride
SMILESCl.O=c1c(-c2ccccc2)c(-c2ccccc2)oc2cc(OCC(O)CNC3CCCC3)ccc12
InChIInChI=1S/C29H29NO4.ClH/c31-23(18-30-22-13-7-8-14-22)19-33-24-15-16-25-26(17-24)34-29(21-11-5-2-6-12-21)27(28(25)32)20-9-3-1-4-10-20;/h1-6,9-12,15-17,22-23,30-31H,7-8,13-14,18-19H2;1H
InChIKeyMWVMPYQZCVCBIL-UHFFFAOYSA-N
XLogP5.82
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride?
The IUPAC name of 7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride (CID 13370643) is 7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride.
What is the SMILES notation for 7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride?
The canonical SMILES for 7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride is Cl.O=c1c(-c2ccccc2)c(-c2ccccc2)oc2cc(OCC(O)CNC3CCCC3)ccc12.
What is the InChIKey of 7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride?
The InChIKey is MWVMPYQZCVCBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4.ClH/c31-23(18-30-22-13-7-8-14-22)19-33-24-15-16-25-26(17-24)34-29(21-11-5-2-6-12-21)27(28(25)32)20-9-3-1-4-10-20;/h1-6,9-12,15-17,22-23,30-31H,7-8,13-14,18-19H2;1H.
What are the key properties of 7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride?
7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride has a molecular weight of 492.02 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclopentylamino)-2-hydroxypropoxy]-2,3-diphenylchromen-4-one;hydrochloride is sourced from PubChem (CID 13370643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).